WebMO Job Summary
264464: C11H12O3 endo C-A product 2, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
11
H
12
O
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-652.079874966 Hartree
ZPE
0.214226 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-651.854560 Hartree
Enthalpy
-651.853616 Hartree
Free Energy
-651.902578 Hartree
C
v
44.532 cal/mol-K
Entropy
103.049 cal/mol-K
Dipole Moment
4.9006 Debye
Server
batch (272008)
CPU time
4808.8 sec
Geometry Sequence Energies
Step
Energy
0
-652.071270319
1
-652.078664026
2
-652.079554270
3
-652.079772188
4
-652.079544855
5
-652.079869063
6
-652.079869628
7
-652.079874966
8
-652.079874966
9
-652.079874966
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.97480
0.03251582800
b
0.76502
0.02551832041
c
0.60185
0.02007555507
Partial Charges
Atom
Symbol
Charge
1
C
-0.155042
2
C
0.173045
3
C
-0.196006
4
C
-0.124186
5
C
-0.268968
6
C
-0.271249
7
H
0.152163
8
H
0.139510
9
H
0.152440
10
H
0.138594
11
C
-0.222496
12
C
-0.225961
13
C
0.633050
14
O
-0.443300
15
C
0.630476
16
O
-0.435230
17
O
-0.441412
18
H
0.178438
19
H
0.177041
20
H
0.151595
21
H
0.136973
22
C
-0.524571
23
H
0.178895
24
H
0.156959
25
H
0.160445
26
H
0.148799
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
52.0094
0.2818
2
A
102.6200
3.6721
3
A
145.3026
3.1098
4
A
175.4043
0.7014
5
A
200.0968
0.4561
6
A
207.5230
0.5864
7
A
231.2031
1.3264
8
A
301.6907
1.3315
9
A
327.0032
2.0788
10
A
387.1040
1.9124
11
A
430.7962
10.2410
12
A
459.8954
3.1959
13
A
509.7732
2.7541
14
A
564.0372
4.5023
15
A
602.7738
11.7631
16
A
624.3871
2.1930
17
A
630.3190
2.5589
18
A
659.9449
2.1658
19
A
708.1391
6.2430
20
A
773.5625
3.6164
21
A
794.4499
6.9766
22
A
810.5228
2.6038
23
A
830.0524
4.4827
24
A
864.6027
13.5385
25
A
871.4938
3.2709
26
A
898.2133
7.2854
27
A
925.2160
13.2186
28
A
930.6554
21.6151
29
A
973.2892
127.8103
30
A
988.9811
30.2311
31
A
1005.4901
0.2413
32
A
1049.0899
0.6161
33
A
1056.3227
2.4492
34
A
1078.0489
1.5064
35
A
1083.9144
0.7357
36
A
1108.5680
136.2461
37
A
1117.8253
10.8404
38
A
1164.7911
2.5111
39
A
1189.2293
1.4018
40
A
1211.2793
2.7769
41
A
1238.1619
20.4376
42
A
1251.0991
203.7061
43
A
1267.5405
0.2019
44
A
1277.2182
3.0365
45
A
1292.3022
1.0584
46
A
1293.8587
6.4942
47
A
1322.4248
0.8697
48
A
1333.6745
5.2473
49
A
1355.5575
0.5216
50
A
1370.5814
1.5903
51
A
1394.7086
2.4603
52
A
1405.6818
0.8506
53
A
1443.1927
1.9159
54
A
1507.0772
8.3712
55
A
1517.8863
6.4886
56
A
1519.0257
1.3731
57
A
1537.9018
2.8064
58
A
1722.1094
2.9503
59
A
1868.4156
488.0346
60
A
1937.9428
125.8956
61
A
3032.7749
23.1283
62
A
3049.4534
23.1081
63
A
3062.4620
49.5927
64
A
3071.2305
6.0012
65
A
3082.5996
13.6886
66
A
3083.7278
13.4252
67
A
3094.3390
0.9329
68
A
3105.9723
23.3047
69
A
3113.3123
41.4992
70
A
3116.2066
20.4642
71
A
3125.7783
19.1735
72
A
3194.5037
12.2981
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN